🧬 Molecular Simulation · Molecular Simulation
Methodology
Molecular simulation spans scales from atoms to the mesoscale and serves adsorption and separation, dissolution and dispersion, and large-scale molecular screening — helping experiments focus on the most promising candidates.
Applications
Related projects
Adsorption and separation
GCMC adsorption isotherms
Coarse-grained simulation
DPD mesoscale morphology
Molecular screening ★ Flagship
High-throughput scoring of candidate libraries — flagship scenario
Permeation and diffusion
Membrane separation selectivity
Self-assembly behavior
Micelle / vesicle morphology
Case Studies
FAQ
We score libraries of 10²–10⁵ candidates and return the top hits with the ranking rationale.
5–7 days for routine systems; high-throughput screening is quoted by library size and written into the SLA at signing.
DPD reproduces phase separation, micelle formation and other mesoscale morphology evolution, and the results compare directly with TEM/SEM images.
Includes the Computational Traceability Report; force fields and simulation protocols are all archived.